1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide

C15H23N3O2S — CID 76921309

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide
SMILESCC(c1cccs1)N(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C15H23N3O2S/c1-11(12-7-6-10-21-12)18(2)14(19)15(13(16)17-20)8-4-3-5-9-15/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H2,16,17)
InChIKeyPYQZSPSXHYEPSA-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.96
Rot. Bonds4

About 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide (PubChem CID 76921309) has the molecular formula C15H23N3O2S and a molecular weight of 309.43 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide
PubChem CID76921309
Molecular FormulaC15H23N3O2S
Molecular Weight309.43 g/mol
Exact Mass309.15
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide
SMILESCC(c1cccs1)N(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C15H23N3O2S/c1-11(12-7-6-10-21-12)18(2)14(19)15(13(16)17-20)8-4-3-5-9-15/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H2,16,17)
InChIKeyPYQZSPSXHYEPSA-UHFFFAOYSA-N
XLogP2.96
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 76920249
1-(N'-hydroxycarbamimidoyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)cyclopentane-1-carboxamide
CID 76921031
2-(1-aminocyclohexyl)-N-methyl-N-(1-thiophen-2-ylethyl)acetamide
CID 64678950
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80591437
1-(N'-hydroxycarbamimidoyl)-N-(1-thiophen-2-ylpropan-2-yl)cyclohexane-1-carboxamide
CID 76994554
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)cycloheptane-1-carboxamide
CID 103955292
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-pentan-2-ylcyclopentane-1-carboxamide
CID 76920413
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 80591516
2-amino-N-methyl-2-thiophen-2-yl-N-(1-thiophen-2-ylethyl)acetamide
CID 115286728
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide
CID 76930818
2-[1-[2-[methyl(1-thiophen-2-ylethyl)amino]-2-oxoethyl]cyclopentyl]acetic acid
CID 61071318
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)cyclohexane-1-carboxamide
CID 104876644

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide (CID 76921309) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide is CC(c1cccs1)N(C)C(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide?
The InChIKey is PYQZSPSXHYEPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2S/c1-11(12-7-6-10-21-12)18(2)14(19)15(13(16)17-20)8-4-3-5-9-15/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H2,16,17).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76921309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).